5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium

• ChemBase编号: 128196
• 分子式: C32H31O14+
• 平均质量: 639.58014
• 单一同位素质量: 639.17138067
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c2cc(OC)c(O)c(c2)OC)O[C@H]1COC(=O)/C=C/c1ccc(O)cc1
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1
• InChIKey: HXQOVGDXCHFLOP-VNAFEJHWSA-O

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• IUPAC传统名: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• 别名: Malvidin 3-O-(6''-p-coumaroyl-glucoside); Malvidin-3-O-(6-p-coumaroyl)glucoside

登记号

• PubChem SID: 162222507
• PubChem CID: 71308234
• 维基百科标题: Malvidin-3-O-(6-p-coumaroyl)glucoside

理论计算性质

• Acid pKa: 6.382509
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): 3.5257502
• LogD (pH = 7.4): 2.216383
• Log P: 3.5797
• 摩尔折射率: 168.7516 cm^3
• 极化性: 64.13163 Å^3
• 极化表面积: 217.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false